Marvin 03200911402D 12 13 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > 1 > 162.1918 > C8H10N4 > 9.9 > 9 $$$$ Marvin 03200911402D 12 13 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 1.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 -0.3019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > 2 > 165.156 > C5H7N7 > 10.85 > 9 $$$$ Marvin 03200911402D 15 16 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 0.7366 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.9741 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 1.5616 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > 3 > 218.1393 > C6H5F3N6 > 7.55 > 9 $$$$ Marvin 03200911402D 11 12 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > 4 > 150.1413 > C5H6N6 > 10.81 > 9 $$$$ Marvin 03200911402D 11 12 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > 5 > 189.002 > C5H2Cl2N4 > 7.06 > 9 $$$$ Marvin 03200911402D 11 12 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > 6 > 152.1109 > C5H4N4O2 > 12.3 > 9 $$$$ Marvin 03200911402D 13 14 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 8 > 212.295 > C7H8N4S2 > 7.78 > 9 $$$$ Marvin 03200911402D 18 19 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 0.7366 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.9741 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 1.5616 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6632 2.5575 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 2.3866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 2.7991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 9 > 271.1226 > C7H3F6N5 > 5.02 > 9 $$$$ Marvin 03200911402D 12 13 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > 10 > 165.1527 > C6H7N5O > 13.0 > 9 $$$$ Marvin 03200911402D 11 12 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > 11 > 151.1261 > C5H5N5O > 9.2 > 9 $$$$ Marvin 03200911402D 14 15 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 2.3866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 2.3866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 1.5616 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 4 14 1 0 0 0 0 M END > 12 > 203.1247 > C6H4F3N5 > 8.87 > 9 $$$$ Marvin 03200911402D 12 13 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 13 > 181.218 > C6H7N5S > 8.53 > 9 $$$$ Marvin 03200911402D 16 18 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 8 11 1 0 0 0 0 13 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 14 > 211.2227 > C11H9N5 > 9.21 > 9 $$$$ Marvin 03200911402D 10 11 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 M END > 15 > 135.1267 > C5H5N5 > 10.0 > 9 $$$$ Marvin 03200911402D 12 13 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 -0.3019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3414 0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9715 -1.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 16 > 163.1799 > C7H9N5 > 10.24 > 9 $$$$ Marvin 03200911402D 12 13 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 17 > 164.1646 > C7H8N4O > 9.47 > 9 $$$$ Marvin 03200911402D 11 12 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > 18 > 150.138 > C6H6N4O > 12.46 > 9 $$$$ Marvin 03200911402D 12 13 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > 19 > 182.203 > C6H6N4OS > 12.38 > 9 $$$$ Marvin 03200911402D 10 11 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 M END > 20 > 136.1115 > C5H4N4O > 11.98 > 9 $$$$ Marvin 03200911402D 12 13 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 M END > 21 > 180.23 > C7H8N4S > 11.65 > 9 $$$$ Marvin 03200911402D 11 12 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 22 > 166.204 > C6H6N4S > 11.23 > 9 $$$$ Marvin 03200911402D 11 12 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 23 > 150.138 > C6H6N4O > 9.2 > 9 $$$$ Marvin 03200911402D 11 12 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 -0.3019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3414 0.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 24 > 149.1533 > C6H7N5 > 10.37 > 9 $$$$ Marvin 03200911402D 15 17 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1045 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1045 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 15 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 25 > 203.2437 > C10H13N5 > 10.24 > 9 $$$$ Marvin 03200911402D 10 11 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 M END > 26 > 154.557 > C5H3ClN4 > 8.21 > 9 $$$$ Marvin 03200911402D 10 11 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 M END > 27 > 152.177 > C5H4N4S > 10.4 > 9 $$$$ Marvin 03200911402D 11 12 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 28 > 166.204 > C6H6N4S > 8.93 > 9 $$$$ Marvin 03200911402D 13 14 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > 29 > 194.257 > C8H10N4S > 9.7 > 9 $$$$ Marvin 03200911402D 13 14 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 3.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 30 > 179.1793 > C7H9N5O > 10.1 > 9 $$$$ Marvin 03200911402D 14 15 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 3.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 31 > 193.1628 > C7H7N5O2 > 9.68 > 9 $$$$ Marvin 03200911402D 11 12 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 2.3866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 10 11 3 0 0 0 0 M END > 32 > 145.1215 > C6H3N5 > 6.88 > 9 $$$$ Marvin 03200911402D 16 18 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 3.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 15 11 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 33 > 217.2703 > C11H15N5 > 10.2 > 9 $$$$ Marvin 03200911402D 12 13 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 34 > 163.1799 > C7H9N5 > 10.3 > 9 $$$$ Marvin 03200911402D 14 15 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 2.3866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 M END > 35 > 191.19 > C8H9N5O > 7.9 > 9 $$$$ Marvin 03200911402D 12 13 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 36 > 164.1646 > C7H8N4O > 9.52 > 9 $$$$ Marvin 03200911402D 11 12 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > 37 > 148.1222 > C6H4N4O > 8.8 > 9 $$$$ Marvin 03200911402D 10 11 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 M END > 38 > 136.1115 > C5H4N4O > 12.18 > 9 $$$$ Marvin 03200911402D 11 12 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 39 > 150.138 > C6H6N4O > 9.18 > 9 $$$$ Marvin 03200911402D 14 15 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 M END > 40 > 226.322 > C8H10N4S2 > 7.9 > 9 $$$$ Marvin 03200911402D 11 12 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 41 > 149.1533 > C6H7N5 > 10.02 > 9 $$$$ Marvin 03200911402D 18 20 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 4.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1044 4.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1044 3.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3899 3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 4.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 17 13 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 42 > 239.2758 > C13H13N5 > 10.1 > 9 $$$$ Marvin 03200911402D 13 14 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 2.3866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 2.3866 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 1.5616 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > 43 > 188.11 > C6H3F3N4 > 7.35 > 9 $$$$ Marvin 03200911402D 13 14 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 3.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > 44 > 178.1514 > C6H6N6O > 9.95 > 9 $$$$ Marvin 03200911402D 10 11 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 M END > 45 > 154.557 > C5H3ClN4 > 7.68 > 9 $$$$ Marvin 03200911402D 10 11 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 M END > 46 > 134.1386 > C6H6N4 > 9.05 > 9 $$$$ Marvin 03200911402D 11 12 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 47 > 166.204 > C6H6N4S > 10.02 > 9 $$$$ Marvin 03200911402D 10 11 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 1.3200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 M END > 48 > 135.1267 > C5H5N5 > 9.38 > 9 $$$$ Marvin 03200911402D 12 13 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 0.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 49 > 164.1216 > C6H4N4O2 > 9.41 > 9 $$$$ Marvin 03200911402D 12 13 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 50 > 163.1799 > C7H9N5 > 9.77 > 9 $$$$ Marvin 03200911402D 10 11 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 M END > 51 > 136.1115 > C5H4N4O > 12.0 > 9 $$$$ Marvin 03200911402D 11 12 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 1.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 52 > 150.138 > C6H6N4O > 8.83 > 9 $$$$ Marvin 03200911402D 11 12 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 53 > 150.138 > C6H6N4O > 7.76 > 9 $$$$ Marvin 03200911402D 12 13 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 4 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 54 > 180.23 > C7H8N4S > 9.58 > 9 $$$$ Marvin 03200911402D 11 12 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 55 > 149.1533 > C6H7N5 > 9.59 > 9 $$$$ Marvin 03200911402D 13 14 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 0.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 M END > 56 > 198.202 > C6H6N4O2S > 4.9 > 9 $$$$ Marvin 03200911402D 15 17 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 2.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 12 10 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > 57 > 196.208 > C11H8N4 > 8.1 > 9 $$$$ Marvin 03200911402D 13 14 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 0.7366 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.9741 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 1.5616 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > 58 > 188.11 > C6H3F3N4 > 5.12 > 9 $$$$ Marvin 03200911402D 15 16 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 0.7366 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.9741 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 1.5616 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 M END > 59 > 218.1393 > C6H5F3N6 > 7.55 > 9 $$$$ Marvin 03200911402D 10 11 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 M END > 60 > 154.557 > C5H3ClN4 > 6.02 > 9 $$$$ Marvin 03200911402D 10 11 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 M END > 61 > 134.1386 > C6H6N4 > 9.4 > 9 $$$$ Marvin 03200911402D 11 12 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.1491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > 62 > 166.204 > C6H6N4S > 7.7 > 9 $$$$ Marvin 03200911402D 9 10 0 0 0 0 999 V2000 -1.5321 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 0.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9611 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.5009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 -0.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 6 7 1 0 0 0 0 M END > 63 > 120.1121 > C5H4N4 > 8.96 > 9 $$$$